First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV

J. Keinonen; A. Kuronen; P. Tikkanen; H. G. Börner; J. Jolie; S. Ulbig; E. G. Kessler; R. M. Nieminen; M. J. Puska; A. P. Seitsonen

doi:10.1103/PhysRevLett.67.3692

First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV

J. Keinonen^*, A. Kuronen, P. Tikkanen, H. G. Börner, J. Jolie, S. Ulbig, E. G. Kessler, R. M. Nieminen, M. J. Puska, A. P. Seitsonen

^*Corresponding author for this work

Department of Applied Physics

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Abstract

Theoretical interatomic potentials for KCl and NaCl are tested at energies 5350 eV against experimental data from intrinsic collision cascades. The collisional scattering of Cl with Cl, K, and Na atoms was observed from Doppler-shifted rays depopulating an excited state in recoiling Cl36 produced through the thermal neutron capture Cl35(n,)36Cl. The collisional scattering was simulated with molecular dynamics. Interatomic potentials from the present Iab initioP atomic cluster calculations are proposed for the Cl-Cl, Cl-K, and Cl-Na interactions in KCl and NaCl.

Original language	English
Pages (from-to)	3692-3695
Number of pages	4
Journal	Physical Review Letters
Volume	67
Issue number	26
DOIs	https://doi.org/10.1103/PhysRevLett.67.3692
Publication status	Published - 23 Dec 1991
MoE publication type	A1 Journal article-refereed

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Keinonen, J., Kuronen, A., Tikkanen, P., Börner, H. G., Jolie, J., Ulbig, S., Kessler, E. G., Nieminen, R. M., Puska, M. J., & Seitsonen, A. P. (1991). First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV. Physical Review Letters, 67(26), 3692-3695. https://doi.org/10.1103/PhysRevLett.67.3692

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title = "First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV",

abstract = "Theoretical interatomic potentials for KCl and NaCl are tested at energies 5350 eV against experimental data from intrinsic collision cascades. The collisional scattering of Cl with Cl, K, and Na atoms was observed from Doppler-shifted rays depopulating an excited state in recoiling Cl36 produced through the thermal neutron capture Cl35(n,)36Cl. The collisional scattering was simulated with molecular dynamics. Interatomic potentials from the present Iab initioP atomic cluster calculations are proposed for the Cl-Cl, Cl-K, and Cl-Na interactions in KCl and NaCl.",

author = "J. Keinonen and A. Kuronen and P. Tikkanen and B{\"o}rner, {H. G.} and J. Jolie and S. Ulbig and Kessler, {E. G.} and Nieminen, {R. M.} and Puska, {M. J.} and Seitsonen, {A. P.}",

year = "1991",

month = dec,

day = "23",

doi = "10.1103/PhysRevLett.67.3692",

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pages = "3692--3695",

journal = "Physical Review Letters",

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Keinonen, J, Kuronen, A, Tikkanen, P, Börner, HG, Jolie, J, Ulbig, S, Kessler, EG, Nieminen, RM, Puska, MJ & Seitsonen, AP 1991, 'First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV', Physical Review Letters, vol. 67, no. 26, pp. 3692-3695. https://doi.org/10.1103/PhysRevLett.67.3692

TY - JOUR

T1 - First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV

AU - Keinonen, J.

AU - Kuronen, A.

AU - Tikkanen, P.

AU - Börner, H. G.

AU - Jolie, J.

AU - Ulbig, S.

AU - Kessler, E. G.

AU - Nieminen, R. M.

AU - Puska, M. J.

AU - Seitsonen, A. P.

PY - 1991/12/23

Y1 - 1991/12/23

N2 - Theoretical interatomic potentials for KCl and NaCl are tested at energies 5350 eV against experimental data from intrinsic collision cascades. The collisional scattering of Cl with Cl, K, and Na atoms was observed from Doppler-shifted rays depopulating an excited state in recoiling Cl36 produced through the thermal neutron capture Cl35(n,)36Cl. The collisional scattering was simulated with molecular dynamics. Interatomic potentials from the present Iab initioP atomic cluster calculations are proposed for the Cl-Cl, Cl-K, and Cl-Na interactions in KCl and NaCl.

AB - Theoretical interatomic potentials for KCl and NaCl are tested at energies 5350 eV against experimental data from intrinsic collision cascades. The collisional scattering of Cl with Cl, K, and Na atoms was observed from Doppler-shifted rays depopulating an excited state in recoiling Cl36 produced through the thermal neutron capture Cl35(n,)36Cl. The collisional scattering was simulated with molecular dynamics. Interatomic potentials from the present Iab initioP atomic cluster calculations are proposed for the Cl-Cl, Cl-K, and Cl-Na interactions in KCl and NaCl.

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U2 - 10.1103/PhysRevLett.67.3692

DO - 10.1103/PhysRevLett.67.3692

M3 - Article

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SN - 0031-9007

VL - 67

SP - 3692

EP - 3695

JO - Physical Review Letters

JF - Physical Review Letters

IS - 26

ER -

First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV

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